2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide

C30H35BrClN3O5S — CID 133206112

IUPAC2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C30H35BrClN3O5S/c1-4-5-16-33-30(37)27(18-22-10-7-6-8-11-22)34(20-23-12-9-13-24(31)17-23)29(36)21-35(41(3,38)39)25-14-15-28(40-2)26(32)19-25/h6-15,17,19,27H,4-5,16,18,20-21H2,1-3H3,(H,33,37)
InChIKeyRSBHTNQLOFCRME-UHFFFAOYSA-N
MW665.05 g/mol
LogP5.43
Rot. Bonds14

About 2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide

2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 133206112) has the molecular formula C30H35BrClN3O5S and a molecular weight of 665.05 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
PubChem CID133206112
Molecular FormulaC30H35BrClN3O5S
Molecular Weight665.05 g/mol
Exact Mass663.12
IUPAC Name2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C30H35BrClN3O5S/c1-4-5-16-33-30(37)27(18-22-10-7-6-8-11-22)34(20-23-12-9-13-24(31)17-23)29(36)21-35(41(3,38)39)25-14-15-28(40-2)26(32)19-25/h6-15,17,19,27H,4-5,16,18,20-21H2,1-3H3,(H,33,37)
InChIKeyRSBHTNQLOFCRME-UHFFFAOYSA-N
XLogP5.43
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.05
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133232469
(2R)-N-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100701296
2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257416
(2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125106909
(2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100668148
(2R)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100666503
2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133252937
(2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100666095
(2S)-N-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100684006
2-[(3-bromophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132644059
(2S)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100692039
(2R)-2-[(4-bromophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100674825

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide (CID 133206112) is 2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide?
The InChIKey is RSBHTNQLOFCRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35BrClN3O5S/c1-4-5-16-33-30(37)27(18-22-10-7-6-8-11-22)34(20-23-12-9-13-24(31)17-23)29(36)21-35(41(3,38)39)25-14-15-28(40-2)26(32)19-25/h6-15,17,19,27H,4-5,16,18,20-21H2,1-3H3,(H,33,37).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide?
2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 665.05 g/mol, XLogP of 5.43, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 133206112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).